Neochlorogenic acid

CAS Registry Number®

906-33-2

CAS Name

Neochlorogenic acid

Molecular Formula

C16H18O9

Molecular Mass

354.31

Cite this Page

Neochlorogenic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=906-33-2 (retrieved 2024-11-22) (CAS RN: 906-33-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    204-206 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1

InChIKey

InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-N

SMILES

O(C(/C=C/C1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O

Canonical SMILES

O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1

Other Names for this Substance

  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
  • Neochlorogenic acid
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1R-[1α,3α(E),4α,5β]]-
  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
  • (1R,3R,4S,5R)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

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Deleted or Replaced CAS Registry Numbers

29587-84-6, 877123-86-9

CAS INSIGHTSTM
Targeted protein degrader structure, illustration